tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate

C23H25F6NO3S — CID 19379397

IUPACtert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1cccs1
InChIInChI=1S/C23H25F6NO3S/c1-21(2,3)33-20(31)30-8-4-6-17(19(30)18-7-5-9-34-18)32-13-14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5,7,9-12,17,19H,4,6,8,13H2,1-3H3
InChIKeyQWIZYCODXVLFRH-UHFFFAOYSA-N
MW509.51 g/mol
LogP7.44
Rot. Bonds4

About tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate

tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate (PubChem CID 19379397) has the molecular formula C23H25F6NO3S and a molecular weight of 509.51 g/mol. Its IUPAC name is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
PubChem CID19379397
Molecular FormulaC23H25F6NO3S
Molecular Weight509.51 g/mol
Exact Mass509.15
IUPAC Nametert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1cccs1
InChIInChI=1S/C23H25F6NO3S/c1-21(2,3)33-20(31)30-8-4-6-17(19(30)18-7-5-9-34-18)32-13-14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5,7,9-12,17,19H,4,6,8,13H2,1-3H3
InChIKeyQWIZYCODXVLFRH-UHFFFAOYSA-N
XLogP7.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate (CID 19379397) is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1cccs1.
What is the InChIKey of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
The InChIKey is QWIZYCODXVLFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO3S/c1-21(2,3)33-20(31)30-8-4-6-17(19(30)18-7-5-9-34-18)32-13-14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5,7,9-12,17,19H,4,6,8,13H2,1-3H3.
What are the key properties of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate has a molecular weight of 509.51 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 19379397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).